3083834
  -OEChem-12282200423D

 37 37  0     1  0  0  0  0  0999 V2000
    0.1974    1.9667    0.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2506    1.4653   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.8573    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    0.5255    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    3.0168   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.6658    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.0690   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.1392    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.3533    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -0.9502   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -1.1612    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -0.9011    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -2.2514    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687   -1.2320   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -1.8564   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    2.4770    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    0.9711   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    2.3410   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -0.3651    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    1.0285    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    2.6196   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    3.8754   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    3.3880   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    1.2876    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.2170   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335    0.8076    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.5093    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -1.5747   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -3.1798    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -2.4285   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -1.9932    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -1.2057   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045   -0.5187    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801   -2.2306    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -1.9605   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -2.8443   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -1.5498   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083834

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
20
29
21
12
23
17
36
2
9
35
37
16
6
24
11
31
38
10
15
25
28
18
39
30
19
27
5
4
8
14
22
7
32
34
33
26
13
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.15
11 -0.14
12 -0.28
13 0.14
14 0.14
15 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.14
4 0.14
6 -0.15
7 -0.15
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
3 12 14 15 hydrophobe
4 1 2 4 8 hydrophobe
6 3 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002F0E3A00000003

> <PUBCHEM_MMFF94_ENERGY>
29.8437

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410294683433473515
11046707 91 18339645525341944226
12006461 19 18343303639066216250
122479 349 9511162058821142024
12346177 29 18342173315981524457
12363563 72 18334018276349397915
12553582 1 18263380156128445507
12633257 1 17489317317190724891
12707595 3 17967821578006381785
14251731 5 18340771438033728282
14251764 38 10157773796746630611
14252887 29 18410571820546138680
14350558 41 18130511932823145097
15163728 17 10518547892861980538
15342168 16 10592043561903419763
15775835 57 8142093056768278387
15848700 24 18408881836814410659
17834072 14 18341036467912744717
1798214 55 9799692601716055227
20281475 54 18340493270213276232
20291156 8 18409729547505501819
20361792 2 18187370921569091929
20621476 91 18266156397804748554
20645477 70 18189051078937521947
20671657 53 18334859428736132621
20871998 22 18410008840507093656
20871999 31 18041000587794454525
21501925 9 18271804657328426225
21713013 43 15864938519791551851
21756936 100 15193287626023687928
2255824 54 18191312778118223989
22646028 28 18411139151719733283
23402539 116 17605001317032818498
23402655 69 12901547927151348971
23598291 2 18335717039337487993
251288 83 18130502011316705698
276578 36 11383835956734559940
3009799 131 11963664475326980688
31174 14 17988632013221458944
3286 77 17846776286996094162
5207 123 18411132520590655511
568465 68 17059486323461096258
6333272 397 10015860994520767031
7364860 26 18267870677422709272
76465 3 18336824178705784698
7808743 9 9871165255431200498
81539 233 17753618141414414156
8988823 20 17060047212289106137

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.09
2.6
1.15
6.6
1.09
-0.02
-7.15
-0.65
-0.77
0.79
-0.47
0.15
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.957

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$